Gate‐Voltage Control of Borophene Structure Formation

Zhang, Zhuhua; Shirodkar, Sharmila N.; Yang, Yang; Yakobson, Boris I.

doi:10.1002/anie.201705459

Title: Gate‐Voltage Control of Borophene Structure Formation

Journal Article · Wed Oct 25 00:00:00 EDT 2017 · Angewandte Chemie (International Edition)

DOI:https://doi.org/10.1002/anie.201705459· OSTI ID:1410134

^[1]; Shirodkar, Sharmila N. ^[1]; Yang, Yang ^[1]; Yakobson, Boris I. ^[1]

Department of Materials Science and NanoEngineering Rice University Houston TX 77005 USA

Abstract Boron nanostructures are easily charged but how charge carriers affect their structural stability is unknown. We combined cluster expansion methods with first‐principles calculations to analyze the dependence of the preferred structure of two‐dimensional (2D) boron, or “borophene”, on charge doping controlled by a gate voltage. At a reasonable doping level of 3.12×10 ¹⁴ cm ⁻² , the hollow hexagon concentration in the ground state of 2D boron increases to 1/7 from 1/8 in its charge‐neutral state. The numerical result for the dependence of hollow hexagon concentration on the doping level is well described by an analytical method based on an electron‐counting rule. Aside from in‐plane electronic bonding, the hybridization among out‐of‐plane boron orbitals is crucial for determining the relative stability of different sheets at a given doping level. Our results offer new insight into the stability mechanism of 2D boron and open new ways for the control of the lattice structure during formation.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0012547

OSTI ID:: 1410134

Journal Information:: Angewandte Chemie (International Edition), Journal Name: Angewandte Chemie (International Edition) Vol. 56 Journal Issue: 48; ISSN 1433-7851

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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Cited by: 39 works

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References (53)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties Yang, Xiaobao; Ding, Yi; Ni, Jun Physical Review B, Vol. 77, Issue 4 https://doi.org/10.1103/PhysRevB.77.041402	journal	January 2008
Two-Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties Jiao, Yalong; Ma, Fengxian; Bell, John Angewandte Chemie International Edition, Vol. 55, Issue 35 https://doi.org/10.1002/anie.201604369	journal	July 2016
Experimental realization of two-dimensional boron sheets Feng, Baojie; Zhang, Jin; Zhong, Qing Nature Chemistry, Vol. 8, Issue 6 https://doi.org/10.1038/nchem.2491	journal	March 2016
Engineering electronic properties of layered transition-metal dichalcogenide compounds through alloying Kutana, Alex; Penev, Evgeni S.; Yakobson, Boris I. Nanoscale, Vol. 6, Issue 11 https://doi.org/10.1039/C4NR00177J	journal	January 2014
First-principles study of boron sheets and nanotubes Tang, Hui; Ismail-Beigi, Sohrab Physical Review B, Vol. 82, Issue 11 https://doi.org/10.1103/PhysRevB.82.115412	journal	September 2010
Polyphony in B flat Zhang, Zhuhua; Penev, Evgeni S.; Yakobson, Boris I. Nature Chemistry, Vol. 8, Issue 6 https://doi.org/10.1038/nchem.2521	journal	April 2016
A Photoelectron Spectroscopic and Theoretical Study of B ₁₆ ⁻ and B ₁₆ ²⁻ : An All-Boron Naphthalene Sergeeva, Alina P.; Zubarev, Dmitry Yu.; Zhai, Hua-Jin Journal of the American Chemical Society, Vol. 130, Issue 23 https://doi.org/10.1021/ja802494z	journal	June 2008
A concentric planar doubly π-aromatic B19− cluster Huang, Wei; Sergeeva, Alina P.; Zhai, Hua-Jin Nature Chemistry, Vol. 2, Issue 3 https://doi.org/10.1038/nchem.534	journal	January 2010
Observation of an all-boron fullerene Zhai, Hua-Jin; Zhao, Ya-Fan; Li, Wei-Li Nature Chemistry, Vol. 6, Issue 8 https://doi.org/10.1038/nchem.1999	journal	July 2014
Probing the Synthesis of Two-Dimensional Boron by First-Principles Computations Liu, Yuanyue; Penev, Evgeni S.; Yakobson, Boris I. Angewandte Chemie International Edition, Vol. 52, Issue 11 https://doi.org/10.1002/anie.201207972	journal	January 2013
Generalized cluster description of multicomponent systems Sanchez, J. M.; Ducastelle, F.; Gratias, D. Physica A: Statistical Mechanics and its Applications, Vol. 128, Issue 1-2 https://doi.org/10.1016/0378-4371(84)90096-7	journal	November 1984
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method Enkovaara, J.; Rostgaard, C.; Mortensen, J. J. Journal of Physics: Condensed Matter, Vol. 22, Issue 25 https://doi.org/10.1088/0953-8984/22/25/253202	journal	June 2010
Polymorphism of Two-Dimensional Boron Penev, Evgeni S.; Bhowmick, Somnath; Sadrzadeh, Arta Nano Letters, Vol. 12, Issue 5 https://doi.org/10.1021/nl3004754	journal	April 2012
Two-Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties Jiao, Yalong; Ma, Fengxian; Bell, John Angewandte Chemie, Vol. 128, Issue 35 https://doi.org/10.1002/ange.201604369	journal	July 2016
FeB ₆ Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal Zhang, Haijun; Li, Yafei; Hou, Jianhua Journal of the American Chemical Society, Vol. 138, Issue 17 https://doi.org/10.1021/jacs.6b01769	journal	April 2016
Photoelectron spectroscopy of size-selected boron clusters: from planar structures to borophenes and borospherenes Wang, Lai-Sheng International Reviews in Physical Chemistry, Vol. 35, Issue 1 https://doi.org/10.1080/0144235X.2016.1147816	journal	January 2016
Image potential states in graphene Silkin, V. M.; Zhao, J.; Guinea, F. Physical Review B, Vol. 80, Issue 12 https://doi.org/10.1103/PhysRevB.80.121408	journal	September 2009
Intrinsic Metallic and Semiconducting Cubic Boron Nitride Nanofilms Zhang, Zhuhua; Guo, Wanlin Nano Letters, Vol. 12, Issue 7 https://doi.org/10.1021/nl301406f	journal	June 2012
Charge-driven structural transformation and valence versatility of boron sheets in magnesium borides Zhao, Yufeng; Ban, Chunmei; Xu, Qiang Physical Review B, Vol. 83, Issue 3, Article No. 035406 https://doi.org/10.1103/PhysRevB.83.035406	journal	January 2011
Probing Properties of Boron α-Tubes by Ab Initio Calculations Singh, Abhishek K.; Sadrzadeh, Arta; Yakobson, Boris I. Nano Letters, Vol. 8, Issue 5 https://doi.org/10.1021/nl073295o	journal	May 2008
$B_{80}$ Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure Gonzalez Szwacki, Nevill; Sadrzadeh, Arta; Yakobson, Boris I. Physical Review Letters, Vol. 98, Issue 16 https://doi.org/10.1103/PhysRevLett.98.166804	journal	April 2007
Planar hexagonal B36 as a potential basis for extended single-atom layer boron sheets Piazza, Zachary A.; Hu, Han-Shi; Li, Wei-Li Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4113	journal	January 2014
Probing the Synthesis of Two-Dimensional Boron by First-Principles Computations Liu, Yuanyue; Penev, Evgeni S.; Yakobson, Boris I. Angewandte Chemie, Vol. 125, Issue 11 https://doi.org/10.1002/ange.201207972	journal	January 2013
Two-Dimensional Boron Monolayers Mediated by Metal Substrates Zhang, Zhuhua; Yang, Yang; Gao, Guoying Angewandte Chemie International Edition, Vol. 54, Issue 44 https://doi.org/10.1002/anie.201505425	journal	September 2015
Two-dimensional gas of massless Dirac fermions in graphene Novoselov, K. S.; Geim, A. K.; Morozov, S. V. Nature, Vol. 438, Issue 7065, p. 197-200 https://doi.org/10.1038/nature04233	journal	November 2005
Deciphering the mystery of hexagon holes in an all-boron graphene α-sheet Galeev, Timur R.; Chen, Qiang; Guo, Jin-Chang Physical Chemistry Chemical Physics, Vol. 13, Issue 24 https://doi.org/10.1039/c1cp20439d	journal	January 2011
Prediction of Two-Dimensional Boron Sheets by Particle Swarm Optimization Algorithm Yu, Xiao; Li, Lanlan; Xu, Xue-Wen The Journal of Physical Chemistry C, Vol. 116, Issue 37 https://doi.org/10.1021/jp305545z	journal	September 2012
Zweidimensional, aber nicht flach: Borophen - ein “Graphen aus Bor” mit gewellter Struktur Dewhurst, Rian D.; Claessen, Ralph; Braunschweig, Holger Angewandte Chemie, Vol. 128, Issue 16 https://doi.org/10.1002/ange.201601463	journal	March 2016
New sheet structures may be the basis for boron nanotubes Miller, Johanna Physics Today, Vol. 60, Issue 11 https://doi.org/10.1063/1.2812113	journal	November 2007
All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry Alexandrova, Anastassia N.; Boldyrev, Alexander I.; Zhai, Hua-Jin Coordination Chemistry Reviews, Vol. 250, Issue 21-22 https://doi.org/10.1016/j.ccr.2006.03.032	journal	November 2006
Two-Dimensional Boron Crystals: Structural Stability, Tunable Properties, Fabrications and Applications Sun, Xu; Liu, Xiaofei; Yin, Jun Advanced Functional Materials, Vol. 27, Issue 19 https://doi.org/10.1002/adfm.201603300	journal	November 2016
Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes Hu, Shuanglin; Zhao, Jin; Jin, Yingdi Nano Letters, Vol. 10, Issue 12 https://doi.org/10.1021/nl1023854	journal	December 2010
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions Zhou, Xiang-Feng; Dong, Xiao; Oganov, Artem R. Physical Review Letters, Vol. 112, Issue 8 https://doi.org/10.1103/PhysRevLett.112.085502	journal	February 2014
Dirac State in the FeB ₂ Monolayer with Graphene-Like Boron Sheet Zhang, Haijun; Li, Yafei; Hou, Jianhou Nano Letters, Vol. 16, Issue 10 https://doi.org/10.1021/acs.nanolett.6b02335	journal	September 2016
Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets Tang, Hui; Ismail-Beigi, Sohrab Physical Review Letters, Vol. 99, Issue 11 https://doi.org/10.1103/PhysRevLett.99.115501	journal	September 2007
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
The Planar CoB ₁₈ ⁻ Cluster as a Motif for Metallo-Borophenes Li, Wan-Lu; Jian, Tian; Chen, Xin Angewandte Chemie International Edition, Vol. 55, Issue 26 https://doi.org/10.1002/anie.201601548	journal	April 2016
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Two-Dimensional Boron Monolayers Mediated by Metal Substrates Zhang, Zhuhua; Yang, Yang; Gao, Guoying Angewandte Chemie, Vol. 127, Issue 44 https://doi.org/10.1002/ange.201505425	journal	September 2015
The alloy theoretic automated toolkit: A user guide van de Walle, A.; Asta, M.; Ceder, G. Calphad, Vol. 26, Issue 4 https://doi.org/10.1016/S0364-5916(02)80006-2	journal	December 2002
Binary nature of monolayer boron sheets from ab initio global searches Lu, Haigang; Mu, Yuewen; Bai, Hui The Journal of Chemical Physics, Vol. 138, Issue 2 https://doi.org/10.1063/1.4774082	journal	January 2013
Two-Dimensional, but not Flat: An All-Boron Graphene with a Corrugated Structure Dewhurst, Rian D.; Claessen, Ralph; Braunschweig, Holger Angewandte Chemie International Edition, Vol. 55, Issue 16 https://doi.org/10.1002/anie.201601463	journal	March 2016
B ₂₂ ^– and B ₂₃ ^– : All-Boron Analogues of Anthracene and Phenanthrene Sergeeva, Alina P.; Piazza, Zachary A.; Romanescu, Constantin Journal of the American Chemical Society, Vol. 134, Issue 43 https://doi.org/10.1021/ja307605t	journal	October 2012
Two-Dimensional Boron Monolayer Sheets Wu, Xiaojun; Dai, Jun; Zhao, Yu ACS Nano, Vol. 6, Issue 8 https://doi.org/10.1021/nn302696v	journal	July 2012
Elongation of Planar Boron Clusters by Hydrogenation: Boron Analogues of Polyenes Li, Wei-Li; Romanescu, Constantin; Jian, Tian Journal of the American Chemical Society, Vol. 134, Issue 32 https://doi.org/10.1021/ja305744a	journal	August 2012
Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs Mannix, A. J.; Zhou, X. -F.; Kiraly, B. Science, Vol. 350, Issue 6267 https://doi.org/10.1126/science.aad1080	journal	December 2015
[B ₃₀ ] ⁻ : A Quasiplanar Chiral Boron Cluster Li, Wei-Li; Zhao, Ya-Fan; Hu, Han-Shi Angewandte Chemie, Vol. 126, Issue 22 https://doi.org/10.1002/ange.201402488	journal	April 2014
[B ₃₀ ] ⁻ : A Quasiplanar Chiral Boron Cluster Li, Wei-Li; Zhao, Ya-Fan; Hu, Han-Shi Angewandte Chemie International Edition, Vol. 53, Issue 22 https://doi.org/10.1002/anie.201402488	journal	April 2014
The Planar CoB ₁₈ ⁻ Cluster as a Motif for Metallo-Borophenes Li, Wan-Lu; Jian, Tian; Chen, Xin Angewandte Chemie, Vol. 128, Issue 26 https://doi.org/10.1002/ange.201601548	journal	April 2016
Universal Behavior of Nearly Free Electron States in Carbon Nanotubes Margine, E. R.; Crespi, Vincent H. Physical Review Letters, Vol. 96, Issue 19 https://doi.org/10.1103/PhysRevLett.96.196803	journal	May 2006
Planar-to-tubular structural transition in boron clusters: B20 as the embryo of single-walled boron nanotubes Kiran, B.; Bulusu, S.; Zhai, H. -J. Proceedings of the National Academy of Sciences, Vol. 102, Issue 4 https://doi.org/10.1073/pnas.0408132102	journal	January 2005
Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality Sergeeva, Alina P.; Popov, Ivan A.; Piazza, Zachary A. Accounts of Chemical Research, Vol. 47, Issue 4 https://doi.org/10.1021/ar400310g	journal	February 2014

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